(3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol

C16H19F2N3O — CID 129320807

IUPAC(3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCc1c(CN2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cnn1C
InChIInChI=1S/C16H19F2N3O/c1-10-11(7-19-20(10)2)8-21-9-13(22)6-16(21)14-5-12(17)3-4-15(14)18/h3-5,7,13,16,22H,6,8-9H2,1-2H3/t13-,16+/m1/s1
InChIKeyBPBDWGFLEDTJSJ-CJNGLKHVSA-N
MW307.34 g/mol
LogP2.31
Rot. Bonds3

About (3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol

(3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol (PubChem CID 129320807) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is (3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol
PubChem CID129320807
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name(3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCc1c(CN2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cnn1C
InChIInChI=1S/C16H19F2N3O/c1-10-11(7-19-20(10)2)8-21-9-13(22)6-16(21)14-5-12(17)3-4-15(14)18/h3-5,7,13,16,22H,6,8-9H2,1-2H3/t13-,16+/m1/s1
InChIKeyBPBDWGFLEDTJSJ-CJNGLKHVSA-N
XLogP2.31
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol (CID 129320807) is (3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol is Cc1c(CN2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cnn1C.
What is the InChIKey of (3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The InChIKey is BPBDWGFLEDTJSJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H19F2N3O/c1-10-11(7-19-20(10)2)8-21-9-13(22)6-16(21)14-5-12(17)3-4-15(14)18/h3-5,7,13,16,22H,6,8-9H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of (3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
(3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol has a molecular weight of 307.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129320807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).